ChemSpider 2D Image | 3-(3,4-Dimethoxyphenyl)-2-oxo-2H-chromen-7-yl acetate | C19H16O6

3-(3,4-Dimethoxyphenyl)-2-oxo-2H-chromen-7-yl acetate

  • Molecular FormulaC19H16O6
  • Average mass340.327 Da
  • Monoisotopic mass340.094696 Da
  • ChemSpider ID196995

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2H-1-Benzopyran-2-one, 7-(acetyloxy)-3-(3,4-dimethoxyphenyl)- [ACD/Index Name]
3-(3,4-Dimethoxyphenyl)-2-oxo-2H-chromen-7-yl acetate [ACD/IUPAC Name]
3-(3,4-Dimethoxyphenyl)-2-oxo-2H-chromen-7-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 3-(3,4-diméthoxyphényl)-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] acetate
3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl acetate
6296-57-7 [RN]
6957-22-8 [RN]
AC1L5ETL
AC1Q62DX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC17062 [DBID]
ZINC01317661 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 518.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 229.8±30.2 °C
    Index of Refraction: 1.586
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.39
    ACD/KOC (pH 5.5): 982.83
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.39
    ACD/KOC (pH 7.4): 982.83
    Polar Surface Area: 71 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 264.9±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-009  (Modified Grain method)
    Subcooled liquid VP: 9.85E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.14
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4024 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.828E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -9.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1977
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6113  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9689  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8343
   Biowin6 (MITI Non-Linear Model):   0.7400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6510
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.31E-005 Pa (9.85E-008 mm Hg)
  Log Koa (Koawin est  ): 12.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.228 
       Octanol/air (Koa) model:  0.726 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5542 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.490 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1277
      Log Koc:  3.106 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.763 (BCF = 57.93)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.245E+007  hours   (3.435E+006 days)
    Half-Life from Model Lake : 8.995E+008  hours   (3.748E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0012          0.895        1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.445           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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